1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one

C16H25N5O — CID 91960396

IUPAC1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one
SMILESCCn1nc(C)c2c1cnn2CCC(=O)N1CCCCCC1
InChIInChI=1S/C16H25N5O/c1-3-20-14-12-17-21(16(14)13(2)18-20)11-8-15(22)19-9-6-4-5-7-10-19/h12H,3-11H2,1-2H3
InChIKeySALPCJDSNQXFCX-UHFFFAOYSA-N
MW303.41 g/mol
LogP2.35
Rot. Bonds4

About 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one

1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one (PubChem CID 91960396) has the molecular formula C16H25N5O and a molecular weight of 303.41 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one
PubChem CID91960396
Molecular FormulaC16H25N5O
Molecular Weight303.41 g/mol
Exact Mass303.21
IUPAC Name1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one
SMILESCCn1nc(C)c2c1cnn2CCC(=O)N1CCCCCC1
InChIInChI=1S/C16H25N5O/c1-3-20-14-12-17-21(16(14)13(2)18-20)11-8-15(22)19-9-6-4-5-7-10-19/h12H,3-11H2,1-2H3
InChIKeySALPCJDSNQXFCX-UHFFFAOYSA-N
XLogP2.35
TPSA55.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperazine-1-carboxylate
CID 91960393
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-pyrrolidin-1-ylpropan-1-one
CID 91960246
1-(3,4-dihydro-1H-isoquinolin-2-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one
CID 91960385
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-methylpiperidin-1-yl)propan-1-one
CID 91960239
N-[2-(diethylamino)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960397
3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)-N-(oxolan-2-ylmethyl)propanamide
CID 91960377
3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)-1-(4-propan-2-ylsulfonylpiperazin-1-yl)propan-1-one
CID 91960490
3-(4,6-dimethylpyrazolo[5,4-d]pyrazol-1-yl)-1-[4-(4-fluorophenyl)piperazin-1-yl]propan-1-one
CID 91960231
N-benzyl-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)-N-methylpropanamide
CID 91960421
N-[1-(2-bicyclo[2.2.1]heptanyl)ethyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propanamide
CID 91960418
N-[(5-bromofuran-2-yl)methyl]-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)-N-methylpropanamide
CID 91960349
tert-butyl N-[1-[3-(6-methyl-4-propan-2-ylpyrazolo[5,4-d]pyrazol-1-yl)propanoyl]piperidin-4-yl]carbamate
CID 91960631

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one (CID 91960396) is 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one is CCn1nc(C)c2c1cnn2CCC(=O)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one?
The InChIKey is SALPCJDSNQXFCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O/c1-3-20-14-12-17-21(16(14)13(2)18-20)11-8-15(22)19-9-6-4-5-7-10-19/h12H,3-11H2,1-2H3.
What are the key properties of 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one?
1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one has a molecular weight of 303.41 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-(4-ethyl-6-methylpyrazolo[5,4-d]pyrazol-1-yl)propan-1-one is sourced from PubChem (CID 91960396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).